mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3 values | is_li_containing bool 2 classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2 classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4 values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
tar:OQMD_378482 | [
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"V",
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"alpha": 90,
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} | 225 | VSi2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378493 | [
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"alpha": 90,
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} | 225 | CuReSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_GgPJ_3lcXHViMxKnnPQdj7Wr9ZSB | [
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"alpha": 90,
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} | 225 | LiThSi2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_378524 | [
"Si",
"Nb",
"Ac"
] | [
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89,
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41,
41,
41,
14,
14,
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14,
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"alpha": 90,
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} | 225 | AcNbSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ESkHiiAtdZmlNOWjvw_GoVfAgrlz | [
"As",
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] | {
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"alpha": 90,
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} | 225 | NdReAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378553 | [
"Mg",
"As",
"Pd"
] | [
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12,
12,
12,
33,
33,
33,
33,
33,
33,
33,
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | MgAs2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378566 | [
"Mg",
"Ge",
"As"
] | [
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12,
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32,
32,
32,
32,
33,
33,
33,
33,
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33,
33,
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] | {
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"alpha": 90,
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} | 225 | MgGeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_b0R4D3aVPfPjGLHY6FAlOwwbQI9T | [
"As",
"Sb",
"Er"
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68,
51,
51,
51,
51,
33,
33,
33,
33,
33,
33,
33,
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErSbAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378596 | [
"Mn",
"As",
"Hg"
] | [
25,
25,
25,
25,
80,
80,
80,
80,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | MnHgAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378612 | [
"Al",
"As",
"Rh"
] | [
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13,
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13,
33,
33,
33,
33,
33,
33,
33,
33,
45,
45,
45,
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] | {
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"alpha": 90,
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} | 225 | AlAs2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378630 | [
"As",
"Rb",
"Tm"
] | [
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37,
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37,
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69,
69,
69,
33,
33,
33,
33,
33,
33,
33,
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] | {
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"alpha": 90,
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} | 225 | RbTmAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378645 | [
"Be",
"As",
"Th"
] | [
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90,
90,
90,
4,
4,
4,
4,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
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] | {
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"c": 6.895648002624512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ThBeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378659 | [
"As",
"Au",
"Pu"
] | [
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94,
94,
94,
33,
33,
33,
33,
33,
33,
33,
33,
79,
79,
79,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | PuAs2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_UW1on5SV0qTxPNbh_GdjjVULfBkZ | [
"As",
"Zr",
"Tc"
] | [
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40,
40,
40,
43,
43,
43,
43,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | ZrTcAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378685 | [
"As",
"Nd",
"Tm"
] | [
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60,
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60,
69,
69,
69,
69,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
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} | 225 | NdTmAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378699 | [
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tar:OQMD_378717 | [
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} | 225 | PrBeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378746 | [
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tar:OQMD_378764 | [
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tar:NOMAD_DxwalYSpp6s1qH6WgYLHmVrXTSC7 | [
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} | 225 | GdAs2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378802 | [
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tar:OQMD_378816 | [
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} | 225 | PrAlAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378834 | [
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tar:OQMD_378845 | [
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} | 225 | NaVAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378863 | [
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} | 225 | InSiAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378875 | [
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} | 225 | ZrAgAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378888 | [
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} | 225 | GdMgAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378908 | [
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tar:OQMD_378979 | [
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tar:OQMD_378994 | [
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tar:OQMD_379010 | [
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tar:OQMD_379024 | [
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tar:OQMD_379036 | [
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tar:OQMD_379050 | [
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tar:OQMD_379063 | [
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tar:OQMD_379097 | [
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tar:OQMD_379111 | [
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tar:OQMD_379127 | [
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} | 225 | AcGaAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379144 | [
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} | 225 | PrUAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379162 | [
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} | 225 | NaCeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379177 | [
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} | 225 | BeCoAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379190 | [
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33,
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} | 225 | LuReAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_IcrorVXkA7e4xpxQjQncrqaQAxuR | [
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} | 225 | DyZnAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379223 | [
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} | 225 | CsSiAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379240 | [
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33,
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} | 225 | PuCrAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379254 | [
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"Rh",
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33,
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45,
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} | 225 | As2RhPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379266 | [
"Ti",
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22,
22,
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33,
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} | 225 | LaTiAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379276 | [
"As",
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43,
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33,
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} | 225 | LaTcAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379291 | [
"Be",
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32,
33,
33,
33,
33,
33,
33,
33,
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} | 225 | BeGeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379313 | [
"Ge",
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32,
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33,
33,
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} | 225 | TmGeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379331 | [
"V",
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23,
23,
33,
33,
33,
33,
33,
33,
33,
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} | 225 | SmVAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_t0syh-t3ILJKrcY6cmxALSgIduhH | [
"As",
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33,
33,
33,
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33,
33,
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} | 225 | YbTeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379358 | [
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33,
33,
33,
33,
33,
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44
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} | 225 | CaAs2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379372 | [
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} | 225 | TaGaAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379386 | [
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} | 225 | HfAs2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379399 | [
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} | 225 | HoBAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379411 | [
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} | 225 | RbMgAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379423 | [
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} | 225 | PmSiAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_-9UeOsoV5hXaku64JULGV6-dHgVJ | [
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} | 225 | HfGeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379451 | [
"Si",
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} | 225 | SiSnAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_s6MM8AlKksWpm3ZlvSCpLkGVz3YX | [
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} | 225 | TbTmAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_LNOcRyzpS7OO1PKVex-aRnHgabsh | [
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} | 225 | ZrUAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379497 | [
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33,
33,
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} | 225 | NaAs2Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379507 | [
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33,
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} | 225 | YSbAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_xWSPYVXi5zVPp3qdnvIixtwiuCPs | [
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33,
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33,
33,
33,
76,
76,
76,
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} | 225 | TbAs2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379542 | [
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48,
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33,
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33,
33,
33,
33,
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} | 225 | UCdAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379557 | [
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50,
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33,
33,
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33,
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} | 225 | AlSnAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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tar:OQMD_379604 | [
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tar:NOMAD_kePaL-c6J5nQ7PY81NjnRTiW5XAU | [
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tar:OQMD_379630 | [
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} | 225 | KBaAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379642 | [
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} | 225 | CsDyAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379654 | [
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27,
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33,
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} | 225 | PmCoAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379670 | [
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33,
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tar:NOMAD_JOlZT96XdOrGvnMVHkVej2_2gaLz | [
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94,
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94,
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33,
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} | 225 | LiPuAs2 | general_inorganic | true | 4 | null | null | null | null | [
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] | external_cif_tar |
tar:NOMAD_0bGspU7GX7QyK_-qH8798sPgaQxY | [
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52,
33,
33,
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33,
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} | 225 | BTeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379721 | [
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33,
33,
33,
33,
77,
77,
77,
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44,
44,
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44
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} | 225 | As2IrRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379736 | [
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69,
33,
33,
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33,
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} | 225 | CsTmAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379748 | [
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32,
32,
32,
32,
33,
33,
33,
33,
33,
33,
33,
33
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} | 225 | LaGeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379765 | [
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"Er",
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68,
33,
33,
33,
33,
33,
33,
33,
33,
82,
82,
82,
82
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} | 225 | ErAs2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379780 | [
"V",
"As",
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81,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33
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[
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] | {
"a": 6.81306791305542,
"b": 6.81306791305542,
"c": 6.81306791305542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TlVAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379795 | [
"Fe",
"As",
"Cs"
] | [
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55,
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55,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33,
33,
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"alpha": 90,
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"gamma": 90
} | 225 | CsFeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_8NZuNWqXrCeCrraEYnAgZtbXu47n | [
"Si",
"As",
"Ru"
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14,
14,
14,
33,
33,
33,
33,
33,
33,
33,
33,
44,
44,
44,
44
] | 16 | 3 | [
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] | {
"a": 6.31757116317749,
"b": 6.31757116317749,
"c": 6.31757116317749,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SiAs2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379828 | [
"Co",
"As",
"Zr"
] | [
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40,
40,
40,
27,
27,
27,
27,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
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0
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[
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[
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[
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] | {
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"c": 6.393372058868408,
"alpha": 90,
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"gamma": 90
} | 225 | ZrCoAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379844 | [
"Be",
"As",
"Zr"
] | [
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40,
40,
40,
4,
4,
4,
4,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
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0
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[
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] | {
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"c": 6.556538105010986,
"alpha": 90,
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} | 225 | ZrBeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_bIRET7Pu90BeH__-DKq1w_ABBwOI | [
"Si",
"As",
"W"
] | [
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14,
14,
14,
33,
33,
33,
33,
33,
33,
33,
33,
74,
74,
74,
74
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | SiAs2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379876 | [
"As",
"Ag",
"W"
] | [
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47,
47,
47,
33,
33,
33,
33,
33,
33,
33,
33,
74,
74,
74,
74
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | AgAs2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379893 | [
"As",
"Tl",
"Bi"
] | [
81,
81,
81,
81,
83,
83,
83,
83,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
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[
0.75,
0.25,
0.75
],
[
0.75,
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0.75
]
] | {
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"c": 7.288928031921387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TlBiAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379911 | [
"As",
"Y",
"Pr"
] | [
59,
59,
59,
59,
39,
39,
39,
39,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
[
0,
0.5,
0
],
[
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[
0.5,
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0.5
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[
0.25,
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[
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]
] | {
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"c": 7.284426212310791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrYAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379928 | [
"Mn",
"Ge",
"As"
] | [
25,
25,
25,
25,
32,
32,
32,
32,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
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0,
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0
],
[
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[
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[
0.75,
0.25,
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],
[
0.75,
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]
] | {
"a": 6.544300079345703,
"b": 6.544300079345703,
"c": 6.544300079345703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnGeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379945 | [
"Ca",
"As",
"Pa"
] | [
20,
20,
20,
20,
91,
91,
91,
91,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
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[
0.25,
0.25,
0.25
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[
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]
] | {
"a": 7.119684219360352,
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"alpha": 90,
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"gamma": 90
} | 225 | CaPaAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_379960 | [
"Ge",
"As",
"Cd"
] | [
48,
48,
48,
48,
32,
32,
32,
32,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
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[
0.5,
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0.75
],
[
0.25,
0.25,
0.25
],
[
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0.25
]
] | {
"a": 6.878476142883301,
"b": 6.878476142883301,
"c": 6.878476142883301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CdGeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_AoR0jVOdf7t0QV1aD4I7xls6ukNu | [
"As",
"Ag",
"Dy"
] | [
66,
66,
66,
66,
47,
47,
47,
47,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
[
0,
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[
0,
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[
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[
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],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.907407283782959,
"b": 6.907407283782959,
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"alpha": 90,
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"gamma": 90
} | 225 | DyAgAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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